(1R,5S,8S,20S,23S)-6-(1-acetylpiperidin-4-yl)-23-hydroxy-14-(1-methylpyrazol-4-yl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione

C31H42N6O6 — CID 125415948

About (1R,5S,8S,20S,23S)-6-(1-acetylpiperidin-4-yl)-23-hydroxy-14-(1-methylpyrazol-4-yl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione

(1R,5S,8S,20S,23S)-6-(1-acetylpiperidin-4-yl)-23-hydroxy-14-(1-methylpyrazol-4-yl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione (PubChem CID 125415948) has the molecular formula C31H42N6O6 and a molecular weight of 594.71 g/mol. Its IUPAC name is (1R,5S,8S,20S,23S)-6-(1-acetylpiperidin-4-yl)-23-hydroxy-14-(1-methylpyrazol-4-yl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione.

Molecular Properties

• Compound Name: (1R,5S,8S,20S,23S)-6-(1-acetylpiperidin-4-yl)-23-hydroxy-14-(1-methylpyrazol-4-yl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
• PubChem CID: 125415948
• Molecular Formula: C31H42N6O6
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.32
• IUPAC Name: (1R,5S,8S,20S,23S)-6-(1-acetylpiperidin-4-yl)-23-hydroxy-14-(1-methylpyrazol-4-yl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
• SMILES: CC(=O)N1CCC(N2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(-c5cnn(C)c5)ccc4C(=O)N3)CC[C@@H]2O)CC1
• InChI: InChI=1S/C31H42N6O6/c1-19(38)36-10-7-23(8-11-36)37-18-22-14-26(37)31(41)32-16-29-27(39)6-4-24(43-29)9-12-42-28-13-20(21-15-33-35(2)17-21)3-5-25(28)30(40)34-22/h3,5,13,15,17,22-24,26-27,29,39H,4,6-12,14,16,18H2,1-2H3,(H,32,41)(H,34,40)/t22-,24-,26-,27-,29+/m0/s1
• InChIKey: QCGOYBJAVNJVTK-USJHEHEUSA-N
• XLogP: 1.08
• TPSA: 138.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S,20S,23S)-6-(1-acetylpiperidin-4-yl)-23-hydroxy-14-(1-methylpyrazol-4-yl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?

The IUPAC name of (1R,5S,8S,20S,23S)-6-(1-acetylpiperidin-4-yl)-23-hydroxy-14-(1-methylpyrazol-4-yl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione (CID 125415948) is (1R,5S,8S,20S,23S)-6-(1-acetylpiperidin-4-yl)-23-hydroxy-14-(1-methylpyrazol-4-yl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione.

What is the SMILES notation for (1R,5S,8S,20S,23S)-6-(1-acetylpiperidin-4-yl)-23-hydroxy-14-(1-methylpyrazol-4-yl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?

The canonical SMILES for (1R,5S,8S,20S,23S)-6-(1-acetylpiperidin-4-yl)-23-hydroxy-14-(1-methylpyrazol-4-yl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione is CC(=O)N1CCC(N2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(-c5cnn(C)c5)ccc4C(=O)N3)CC[C@@H]2O)CC1.

What is the InChIKey of (1R,5S,8S,20S,23S)-6-(1-acetylpiperidin-4-yl)-23-hydroxy-14-(1-methylpyrazol-4-yl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?

The InChIKey is QCGOYBJAVNJVTK-USJHEHEUSA-N. The full InChI is InChI=1S/C31H42N6O6/c1-19(38)36-10-7-23(8-11-36)37-18-22-14-26(37)31(41)32-16-29-27(39)6-4-24(43-29)9-12-42-28-13-20(21-15-33-35(2)17-21)3-5-25(28)30(40)34-22/h3,5,13,15,17,22-24,26-27,29,39H,4,6-12,14,16,18H2,1-2H3,(H,32,41)(H,34,40)/t22-,24-,26-,27-,29+/m0/s1.

What are the key properties of (1R,5S,8S,20S,23S)-6-(1-acetylpiperidin-4-yl)-23-hydroxy-14-(1-methylpyrazol-4-yl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?

(1R,5S,8S,20S,23S)-6-(1-acetylpiperidin-4-yl)-23-hydroxy-14-(1-methylpyrazol-4-yl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione has a molecular weight of 594.71 g/mol, XLogP of 1.08, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,8S,20S,23S)-6-(1-acetylpiperidin-4-yl)-23-hydroxy-14-(1-methylpyrazol-4-yl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione is sourced from PubChem (CID 125415948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).